4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylic acid

C27H26F3N3O4 — CID 72549781

IUPAC4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylic acid
SMILESCc1cccc2c1c(=O)n(CC1CCC(C)(C(=O)O)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N
InChIInChI=1S/C27H26F3N3O4/c1-16-5-3-8-21-22(16)23(34)33(14-17-9-11-26(2,12-10-17)24(35)36)25(37)32(21)15-18-6-4-7-20(19(18)13-31)27(28,29)30/h3-8,17H,9-12,14-15H2,1-2H3,(H,35,36)
InChIKeyPJAHWHMTPNPVFC-UHFFFAOYSA-N
MW513.52 g/mol
LogP4.69
Rot. Bonds5

About 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylic acid

4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 72549781) has the molecular formula C27H26F3N3O4 and a molecular weight of 513.52 g/mol. Its IUPAC name is 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID72549781
Molecular FormulaC27H26F3N3O4
Molecular Weight513.52 g/mol
Exact Mass513.19
IUPAC Name4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylic acid
SMILESCc1cccc2c1c(=O)n(CC1CCC(C)(C(=O)O)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N
InChIInChI=1S/C27H26F3N3O4/c1-16-5-3-8-21-22(16)23(34)33(14-17-9-11-26(2,12-10-17)24(35)36)25(37)32(21)15-18-6-4-7-20(19(18)13-31)27(28,29)30/h3-8,17H,9-12,14-15H2,1-2H3,(H,35,36)
InChIKeyPJAHWHMTPNPVFC-UHFFFAOYSA-N
XLogP4.69
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Cyclohexanecarboxylic acid, 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-1,4-dihydro-5-methyl-2,4-dioxo-3(2H)-quinazolinyl]methyl]-, trans-
CID 72549782
Cyclohexanecarboxylic acid, 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-1,4-dihydro-2,4-dioxo-3(2H)-quinazolinyl]methyl]-, trans-
CID 72549316
4-[[5-Chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
CID 72549539
4-[[1-[[2-Cyano-3-(trifluoromethyl)phenyl]methyl]-5-fluoro-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
CID 72549540
Tnks1/2-IN-1
CID 72549541
4-[[1-[[2-Cyano-3-(trifluoromethyl)phenyl]methyl]-5,6-dimethyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
CID 72549542
4-[[1-[[2-Cyano-3-(trifluoromethyl)phenyl]methyl]-6-methyl-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
CID 72549783
4-[[6-Chloro-1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxylic acid
CID 72549784
Methyl 4-[[1-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylate
CID 90015367
2-[[3-(Cyclohexylmethyl)-5-methyl-2,4-dioxoquinazolin-1-yl]methyl]-6-(trifluoromethyl)benzonitrile
CID 90015468
4-[[3-[[2-Cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-1-yl]methyl]-1-methylcyclohexane-1-carboxylic acid
CID 90015518
4-[[1-[[2-Fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylic acid
CID 90023614

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylic acid (CID 72549781) is 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylic acid is Cc1cccc2c1c(=O)n(CC1CCC(C)(C(=O)O)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N.
What is the InChIKey of 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is PJAHWHMTPNPVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O4/c1-16-5-3-8-21-22(16)23(34)33(14-17-9-11-26(2,12-10-17)24(35)36)25(37)32(21)15-18-6-4-7-20(19(18)13-31)27(28,29)30/h3-8,17H,9-12,14-15H2,1-2H3,(H,35,36).
What are the key properties of 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylic acid?
4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 513.52 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 72549781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).